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Dichrocepholide B
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | OC[C@@]1(O)C(=O)O[C@@H]2[C@H]1CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C |
|---|---|
| InChI | InChI=1S/C15H20O6/c1-8-3-4-9-11(21-12(18)14(9,19)7-16)13(2)10(17)5-6-15(8,13)20/h5-6,8-9,11,16,19-20H,3-4,7H2,1-2H3/t8-,9+,11+,13-,14-,15+/m0/s1 |
| InChIKey | LXSZIMHCXDHCLA-JSKDHCJISA-N |
| Formula | C15H20O6 |
| HBA | 6 |
| HBD | 3 |
| MW | 296.32 |
| Rotatable Bonds | 1 |
| TPSA | 104.06 |
| LogP | -0.44 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 296.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dichrocephala integrifolia | Asteraceae | Plantae | 1573921 |
Showing of synonyms
Dichrocepholide B
- Morikawa T, Abdel-Halim OB, et al. (2006). Pseudoguaiane-type sesquiterpenes and inhibitors on nitric oxide production from Dichrocephala integrifolia. Tetrahedron,2006,6,6435-6442. [View]
No compound-protein relationship available.
SMILES: O=C1C=CC(C12)CCCC3C2OC(=O)C3
Level: 0
Mol. Weight: 296.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.84
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.78
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.65
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.38
- Plasma Protein Binding
- 47.76
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.27
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.41
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.53
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.8
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1.02
- Rat (Acute)
- 2.67
- Rat (Chronic Oral)
- 2.36
- Fathead Minnow
- 3.66
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 359.09
- Hydration Free Energy
- -13.53
- Log(D) at pH=7.4
- 0.12
- Log(P)
- -0.36
- Log S
- -1.5
- Log(Vapor Pressure)
- -8.86
- Melting Point
- 190.16
- pKa Acid
- 6.51
- pKa Basic
- 5.61
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.8725 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.8725 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7019 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7019 |